7,8-dimethyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C16H19F3N8 — CID 75471196

IUPAC7,8-dimethyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nc(C2CCCN(c3nn4c(C(F)(F)F)nnc4c(C)c3C)C2)n[nH]1
InChIInChI=1S/C16H19F3N8/c1-8-9(2)14(25-27-13(8)23-24-15(27)16(17,18)19)26-6-4-5-11(7-26)12-20-10(3)21-22-12/h11H,4-7H2,1-3H3,(H,20,21,22)
InChIKeyWTPNMODACWQIOZ-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.57
Rot. Bonds2

About 7,8-dimethyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

7,8-dimethyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 75471196) has the molecular formula C16H19F3N8 and a molecular weight of 380.38 g/mol. Its IUPAC name is 7,8-dimethyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name7,8-dimethyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID75471196
Molecular FormulaC16H19F3N8
Molecular Weight380.38 g/mol
Exact Mass380.17
IUPAC Name7,8-dimethyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nc(C2CCCN(c3nn4c(C(F)(F)F)nnc4c(C)c3C)C2)n[nH]1
InChIInChI=1S/C16H19F3N8/c1-8-9(2)14(25-27-13(8)23-24-15(27)16(17,18)19)26-6-4-5-11(7-26)12-20-10(3)21-22-12/h11H,4-7H2,1-3H3,(H,20,21,22)
InChIKeyWTPNMODACWQIOZ-UHFFFAOYSA-N
XLogP2.57
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7,8-dimethyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 7,8-dimethyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 75471196) is 7,8-dimethyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 7,8-dimethyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 7,8-dimethyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1nc(C2CCCN(c3nn4c(C(F)(F)F)nnc4c(C)c3C)C2)n[nH]1.
What is the InChIKey of 7,8-dimethyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is WTPNMODACWQIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N8/c1-8-9(2)14(25-27-13(8)23-24-15(27)16(17,18)19)26-6-4-5-11(7-26)12-20-10(3)21-22-12/h11H,4-7H2,1-3H3,(H,20,21,22).
What are the key properties of 7,8-dimethyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
7,8-dimethyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 380.38 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 75471196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).